                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/5vl3-ag/rs2/312k
Process ID:   382271
Command line:
  gmx mdrun -deffnm npt -v

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 128 cores, 256 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 7742 64-Core Processor                
    Family: 23   Model: 49   Stepping: 0
    Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0 128] [   1 129] [   2 130] [   3 131] [   4 132] [   5 133] [   6 134] [   7 135] [   8 136] [   9 137] [  10 138] [  11 139] [  12 140] [  13 141] [  14 142] [  15 143] [  16 144] [  17 145] [  18 146] [  19 147] [  20 148] [  21 149] [  22 150] [  23 151] [  24 152] [  25 153] [  26 154] [  27 155] [  28 156] [  29 157] [  30 158] [  31 159] [  32 160] [  33 161] [  34 162] [  35 163] [  36 164] [  37 165] [  38 166] [  39 167] [  40 168] [  41 169] [  42 170] [  43 171] [  44 172] [  45 173] [  46 174] [  47 175] [  48 176] [  49 177] [  50 178] [  51 179] [  52 180] [  53 181] [  54 182] [  55 183] [  56 184] [  57 185] [  58 186] [  59 187] [  60 188] [  61 189] [  62 190] [  63 191]
      Socket  1: [  64 192] [  65 193] [  66 194] [  67 195] [  68 196] [  69 197] [  70 198] [  71 199] [  72 200] [  73 201] [  74 202] [  75 203] [  76 204] [  77 205] [  78 206] [  79 207] [  80 208] [  81 209] [  82 210] [  83 211] [  84 212] [  85 213] [  86 214] [  87 215] [  88 216] [  89 217] [  90 218] [  91 219] [  92 220] [  93 221] [  94 222] [  95 223] [  96 224] [  97 225] [  98 226] [  99 227] [ 100 228] [ 101 229] [ 102 230] [ 103 231] [ 104 232] [ 105 233] [ 106 234] [ 107 235] [ 108 236] [ 109 237] [ 110 238] [ 111 239] [ 112 240] [ 113 241] [ 114 242] [ 115 243] [ 116 244] [ 117 245] [ 118 246] [ 119 247] [ 120 248] [ 121 249] [ 122 250] [ 123 251] [ 124 252] [ 125 253] [ 126 254] [ 127 255]
    Numa nodes:
      Node  0 (1068827996160 bytes mem):   0 128   1 129   2 130   3 131   4 132   5 133   6 134   7 135   8 136   9 137  10 138  11 139  12 140  13 141  14 142  15 143  16 144  17 145  18 146  19 147  20 148  21 149  22 150  23 151  24 152  25 153  26 154  27 155  28 156  29 157  30 158  31 159  32 160  33 161  34 162  35 163  36 164  37 165  38 166  39 167  40 168  41 169  42 170  43 171  44 172  45 173  46 174  47 175  48 176  49 177  50 178  51 179  52 180  53 181  54 182  55 183  56 184  57 185  58 186  59 187  60 188  61 189  62 190  63 191
      Node  1 (1082287484928 bytes mem):  64 192  65 193  66 194  67 195  68 196  69 197  70 198  71 199  72 200  73 201  74 202  75 203  76 204  77 205  78 206  79 207  80 208  81 209  82 210  83 211  84 212  85 213  86 214  87 215  88 216  89 217  90 218  91 219  92 220  93 221  94 222  95 223  96 224  97 225  98 226  99 227 100 228 101 229 102 230 103 231 104 232 105 233 106 234 107 235 108 236 109 237 110 238 111 239 112 240 113 241 114 242 115 243 116 244 117 245 118 246 119 247 120 248 121 249 122 250 123 251 124 252 125 253 126 254 127 255
      Latency:
               0     1
         0  1.00  3.20
         1  3.20  1.00
    Caches:
      L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L3: 16777216 bytes, linesize 64 bytes, assoc. 16, shared 8 ways
    PCI devices:
      0000:23:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:24:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:41:00.0  Id: 15b3:1019  Class: 0x0200  Numa: 0
      0000:41:00.1  Id: 15b3:1019  Class: 0x0200  Numa: 0
      0000:44:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:45:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:62:00.0  Id: 102b:0522  Class: 0x0300  Numa: 0
      0000:a3:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1
      0000:a4:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1
      0000:c3:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1
      0000:c4:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1

Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -797298936
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 500
   nstvout                        = 500
   nstfout                        = 0
   nstlog                         = 500
   nstcalcenergy                  = 100
   nstenergy                      = 500
   nstxout-compressed             = 0
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 96
   fourier-ny                     = 96
   fourier-nz                     = 96
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = COM
   posres-com (3):
      posres-com[0]= 4.99923e-01
      posres-com[1]= 5.00637e-01
      posres-com[2]= 5.00106e-01
   posres-comB (3):
      posres-comB[0]= 4.99923e-01
      posres-comB[1]= 5.00637e-01
      posres-comB[2]= 5.00106e-01
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     12520.9      352425
   ref-t:         312         312
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 40, rlist from 1 to 1.096


Initializing Domain Decomposition on 256 ranks
Dynamic load balancing: locked
Using update groups, nr 61267, average size 3.0 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.361 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.447 nm, LJ-14, atoms 3941 4624
  multi-body bonded interactions: 0.494 nm, CMAP Dih., atoms 153 172
Minimum cell size due to bonded interactions: 0.543 nm
Guess for relative PME load: 0.15
Will use 192 particle-particle and 64 PME only ranks
This is a guess, check the performance at the end of the log file
Using 64 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 192 cells with a minimum initial size of 0.679 nm
The maximum allowed number of cells is: X 16 Y 16 Z 14
Domain decomposition grid 8 x 8 x 3, separate PME ranks 64
PME domain decomposition: 8 x 8 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 1 Y 1 Z 1
The initial domain decomposition cell size is: X 1.40 nm Y 1.40 nm Z 3.24 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.374 nm
(the following are initial values, they could change due to box deformation)
            two-body bonded interactions  (-rdd)   1.374 nm
          multi-body bonded interactions  (-rdd)   1.374 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 2 Y 2 Z 2
The minimum size for domain decomposition cells is 0.949 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.68 Y 0.68 Z 0.29
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.374 nm
            two-body bonded interactions  (-rdd)   1.374 nm
          multi-body bonded interactions  (-rdd)   0.949 nm

Using 256 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073

Long Range LJ corr.: <C6> 3.0312e-04
Generated table with 1048 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1048 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1048 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1048 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1048 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1048 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a dual 4x4 pair-list setup updated with dynamic pruning:
  outer list: updated every 40 steps, buffer 0.096 nm, rlist 1.096 nm
  inner list: updated every 12 steps, buffer 0.002 nm, rlist 1.002 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 40 steps, buffer 0.213 nm, rlist 1.213 nm
  inner list: updated every 12 steps, buffer 0.048 nm, rlist 1.048 nm

Using Lorentz-Berthelot Lennard-Jones combination rule


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 2470

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 181209 Atoms
Atom distribution over 192 domains: av 943 stddev 45 min 885 max 1027

Started mdrun on rank 0 Thu Jan 19 05:11:26 2023

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.70160e+03    1.14690e+04    7.47640e+03    7.48913e+02   -1.37537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.47339e+03    6.28801e+04    4.14684e+05   -2.26247e+04   -2.93821e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.60942e+04    3.14148e-01   -2.44168e+06    4.73558e+05   -1.96812e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96801e+06    3.12133e+02   -2.04363e+02    3.24667e+02    4.56641e-06


DD  step 39 load imb.: force 12.7%  pme mesh/force 1.976

step 120 Turning on dynamic load balancing, because the performance loss due to load imbalance is 6.4 %.
step  160: timed with pme grid 96 96 96, coulomb cutoff 1.000: 260.7 M-cycles
step  240: timed with pme grid 80 80 80, coulomb cutoff 1.075: 243.6 M-cycles
step  320: timed with pme grid 72 72 72, coulomb cutoff 1.194: 287.7 M-cycles
step  400: timed with pme grid 80 80 80, coulomb cutoff 1.075: 203.9 M-cycles
step  480: timed with pme grid 84 84 84, coulomb cutoff 1.024: 181.0 M-cycles
           Step           Time
            500        1.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.91271e+03    1.16231e+04    7.62613e+03    6.43100e+02   -1.35975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.31278e+03    6.21381e+04    4.06535e+05   -2.23752e+04   -2.92511e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.61893e+04    1.26958e+03   -2.43560e+06    4.72322e+05   -1.96328e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96790e+06    3.11319e+02   -1.99887e+02   -1.36960e+02    4.37130e-06

step  560: timed with pme grid 96 96 96, coulomb cutoff 1.000: 202.6 M-cycles
step  640: timed with pme grid 84 84 84, coulomb cutoff 1.024: 177.6 M-cycles
              optimal pme grid 84 84 84, coulomb cutoff 1.024
step 800 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 192 domains: av 943 stddev 45 min 885 max 1017

DD  step 999 load imb.: force 16.2%  pme mesh/force 0.667
           Step           Time
           1000        2.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.08092e+03    1.11985e+04    7.46049e+03    7.15789e+02   -1.43730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.45385e+03    6.28220e+04    4.12240e+05   -2.24158e+04   -2.93277e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48112e+04    1.30698e+03   -2.43853e+06    4.71534e+05   -1.96700e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96770e+06    3.10799e+02   -2.00611e+02    6.59774e+01    4.52852e-06

           Step           Time
           1500        3.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.06382e+03    1.13567e+04    7.48879e+03    6.60646e+02   -1.42984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51503e+03    6.29494e+04    4.10209e+05   -2.24028e+04   -2.92824e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49949e+04    1.31949e+03   -2.43551e+06    4.71116e+05   -1.96439e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96760e+06    3.10524e+02   -2.00379e+02    7.41526e+01    4.22121e-06


DD  step 1999 load imb.: force 17.6%  pme mesh/force 0.682
           Step           Time
           2000        4.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.08304e+03    1.17258e+04    7.60042e+03    6.49201e+02   -1.39293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.29702e+03    6.26086e+04    4.13082e+05   -2.24160e+04   -2.93207e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50112e+04    1.31435e+03   -2.43651e+06    4.73963e+05   -1.96255e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96754e+06    3.12400e+02   -2.00614e+02    9.97998e+01    4.32273e-06

           Step           Time
           2500        5.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.92561e+03    1.15312e+04    7.61023e+03    7.29158e+02   -1.39899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.45262e+03    6.27111e+04    4.08106e+05   -2.23735e+04   -2.92472e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.52252e+04    1.31900e+03   -2.43388e+06    4.74011e+05   -1.95987e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96746e+06    3.12432e+02   -1.99856e+02   -2.74209e+01    4.19663e-06


DD  step 2999 load imb.: force 16.7%  pme mesh/force 0.697
           Step           Time
           3000        6.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.02028e+03    1.13275e+04    7.59037e+03    7.13549e+02   -1.43401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.38023e+03    6.25061e+04    4.08499e+05   -2.24032e+04   -2.92459e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.52772e+04    1.28317e+03   -2.43383e+06    4.72559e+05   -1.96127e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96741e+06    3.11475e+02   -2.00387e+02    9.59613e+00    4.23837e-06

           Step           Time
           3500        7.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.89947e+03    1.16876e+04    7.55772e+03    6.98214e+02   -1.40386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.43040e+03    6.29189e+04    4.07176e+05   -2.24151e+04   -2.92352e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50006e+04    1.38212e+03   -2.43359e+06    4.73367e+05   -1.96022e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96731e+06    3.12008e+02   -2.00599e+02   -9.66474e+01    4.28426e-06


DD  step 3999 load imb.: force 18.6%  pme mesh/force 0.749
           Step           Time
           4000        8.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.75933e+03    1.13562e+04    7.46504e+03    7.02591e+02   -1.49500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.36548e+03    6.27480e+04    4.12199e+05   -2.24192e+04   -2.93344e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49974e+04    1.36523e+03   -2.43940e+06    4.69468e+05   -1.96993e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96722e+06    3.09438e+02   -2.00673e+02    9.87291e+01    4.32485e-06

           Step           Time
           4500        9.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.08184e+03    1.14269e+04    7.63883e+03    6.69967e+02   -1.44040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.41684e+03    6.26104e+04    4.07250e+05   -2.23953e+04   -2.92479e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.51123e+04    1.42194e+03   -2.43500e+06    4.74533e+05   -1.96046e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96723e+06    3.12776e+02   -2.00246e+02   -1.00484e+02    4.38378e-06


DD  step 4999 load imb.: force 17.1%  pme mesh/force 0.732
           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.83514e+03    1.15910e+04    7.70143e+03    7.64638e+02   -1.45791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.38792e+03    6.24964e+04    4.05833e+05   -2.24010e+04   -2.92338e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50662e+04    1.39977e+03   -2.43517e+06    4.73815e+05   -1.96135e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96714e+06    3.12303e+02   -2.00346e+02   -6.22047e+01    4.43515e-06

           Step           Time
           5500       11.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.95728e+03    1.14548e+04    7.37463e+03    6.38184e+02   -1.39680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.36251e+03    6.28539e+04    4.08094e+05   -2.23757e+04   -2.92561e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50361e+04    1.27925e+03   -2.43533e+06    4.73221e+05   -1.96211e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96702e+06    3.11911e+02   -1.99895e+02    3.18893e+00    4.34781e-06


DD  step 5999 load imb.: force 17.5%  pme mesh/force 0.688
           Step           Time
           6000       12.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.03747e+03    1.16411e+04    7.58144e+03    7.06598e+02   -1.35904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.34046e+03    6.25705e+04    4.11408e+05   -2.24449e+04   -2.92818e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49354e+04    1.37493e+03   -2.43439e+06    4.75780e+05   -1.95861e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96694e+06    3.13598e+02   -2.01132e+02    1.44998e+02    4.42873e-06

           Step           Time
           6500       13.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.00477e+03    1.11420e+04    7.31469e+03    7.05039e+02   -1.44905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.40487e+03    6.30202e+04    4.11336e+05   -2.24055e+04   -2.92935e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49361e+04    1.31267e+03   -2.43602e+06    4.73423e+05   -1.96260e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96689e+06    3.12044e+02   -2.00428e+02    4.54174e+01    4.39570e-06


DD  step 6999 load imb.: force 16.7%  pme mesh/force 0.675
           Step           Time
           7000       14.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.01510e+03    1.15299e+04    7.46744e+03    6.57042e+02   -1.44651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.20807e+03    6.27175e+04    4.09561e+05   -2.24211e+04   -2.93080e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50032e+04    1.41494e+03   -2.43910e+06    4.71461e+05   -1.96763e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96679e+06    3.10751e+02   -2.00706e+02   -8.86471e+01    4.26493e-06

           Step           Time
           7500       15.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30534e+03    1.15402e+04    7.49714e+03    6.76769e+02   -1.39284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.33609e+03    6.26159e+04    4.09037e+05   -2.23685e+04   -2.92413e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50939e+04    1.30007e+03   -2.43249e+06    4.74534e+05   -1.95796e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96673e+06    3.12777e+02   -1.99767e+02   -1.62501e+01    4.15221e-06


DD  step 7999 load imb.: force 18.3%  pme mesh/force 0.696

step 8000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 6.3 %.
           Step           Time
           8000       16.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.67914e+03    1.11868e+04    7.63856e+03    6.65203e+02   -1.38384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.43104e+03    6.26966e+04    4.09926e+05   -2.23931e+04   -2.92885e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.52281e+04    1.34606e+03   -2.43683e+06    4.72973e+05   -1.96386e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96669e+06    3.11748e+02   -2.00206e+02    3.06985e+01    4.30850e-06

           Step           Time
           8500       17.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.04467e+03    1.12596e+04    7.54225e+03    6.40704e+02   -1.38252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.50095e+03    6.28489e+04    4.11812e+05   -2.24002e+04   -2.93067e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.52118e+04    1.33647e+03   -2.43625e+06    4.73495e+05   -1.96276e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96653e+06    3.12092e+02   -2.00332e+02    1.20639e+02    4.36730e-06

step 8800 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 192 domains: av 943 stddev 46 min 884 max 1020

DD  step 8999 load imb.: force 17.8%  pme mesh/force 0.671
           Step           Time
           9000       18.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.12276e+03    1.13880e+04    7.40105e+03    6.77614e+02   -1.31044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.22574e+03    6.24682e+04    4.11357e+05   -2.23919e+04   -2.93140e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50660e+04    1.43715e+03   -2.43796e+06    4.73852e+05   -1.96411e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96647e+06    3.12327e+02   -2.00185e+02   -4.50667e+01    4.22293e-06

           Step           Time
           9500       19.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.92949e+03    1.14340e+04    7.57804e+03    6.93406e+02   -1.43088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.49008e+03    6.25554e+04    4.10233e+05   -2.24464e+04   -2.92850e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50122e+04    1.47144e+03   -2.43598e+06    4.73964e+05   -1.96202e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96641e+06    3.12401e+02   -2.01159e+02    5.86396e+01    4.34036e-06


DD  step 9999 load imb.: force 17.1%  pme mesh/force 0.713
           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.85185e+03    1.13425e+04    7.47380e+03    6.19411e+02   -1.38422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.47779e+03    6.27817e+04    4.06111e+05   -2.23727e+04   -2.92453e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.51637e+04    1.37356e+03   -2.43609e+06    4.73676e+05   -1.96242e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96636e+06    3.12211e+02   -1.99842e+02   -9.00314e+01    4.30141e-06

           Step           Time
          10500       21.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.80396e+03    1.19399e+04    7.69835e+03    7.06669e+02   -1.41794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.30265e+03    6.25762e+04    4.07731e+05   -2.23933e+04   -2.92793e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49953e+04    1.45495e+03   -2.43753e+06    4.74323e+05   -1.96321e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96629e+06    3.12638e+02   -2.00210e+02   -7.07814e+01    4.20248e-06


DD  step 10999 load imb.: force 16.3%  pme mesh/force 0.690
           Step           Time
          11000       22.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.99678e+03    1.16522e+04    7.47194e+03    6.46302e+02   -1.44962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.38852e+03    6.27894e+04    4.09302e+05   -2.24286e+04   -2.92789e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48236e+04    1.37934e+03   -2.43632e+06    4.73804e+05   -1.96252e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96620e+06    3.12296e+02   -2.00839e+02   -5.37888e-01    4.42873e-06

           Step           Time
          11500       23.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.83378e+03    1.18010e+04    7.66884e+03    6.99731e+02   -1.42011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.39508e+03    6.27987e+04    4.08367e+05   -2.24352e+04   -2.92379e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.52498e+04    1.40033e+03   -2.43243e+06    4.75198e+05   -1.95723e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96614e+06    3.13215e+02   -2.00958e+02    1.04957e+02    4.21035e-06


DD  step 11999 load imb.: force 18.4%  pme mesh/force 0.683

step 12000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 7.1 %.
           Step           Time
          12000       24.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.82940e+03    1.12496e+04    7.53534e+03    6.67134e+02   -1.32653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.41292e+03    6.24918e+04    4.07241e+05   -2.23897e+04   -2.92521e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50397e+04    1.29501e+03   -2.43616e+06    4.72711e+05   -1.96345e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96606e+06    3.11575e+02   -2.00145e+02   -5.77565e+01    4.31834e-06

           Step           Time
          12500       25.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.04838e+03    1.14072e+04    7.44674e+03    7.10325e+02   -1.45911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.37782e+03    6.27866e+04    4.06467e+05   -2.23973e+04   -2.92669e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50313e+04    1.42757e+03   -2.43785e+06    4.74849e+05   -1.96300e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96599e+06    3.12984e+02   -2.00280e+02   -9.07714e+01    4.23990e-06


DD  step 12999  vol min/aver 0.608  load imb.: force  4.3%  pme mesh/force 0.590
           Step           Time
          13000       26.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.98675e+03    1.13150e+04    7.49529e+03    7.15415e+02   -1.36938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.40330e+03    6.25076e+04    4.08419e+05   -2.24758e+04   -2.92903e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49241e+04    1.41368e+03   -2.43870e+06    4.70680e+05   -1.96802e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96587e+06    3.10237e+02   -2.01685e+02   -5.02853e+01    4.40421e-06

           Step           Time
          13500       27.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.90956e+03    1.14499e+04    7.50205e+03    7.33730e+02   -1.38576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.34253e+03    6.28334e+04    4.07041e+05   -2.24368e+04   -2.92577e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48232e+04    1.44095e+03   -2.43651e+06    4.72846e+05   -1.96367e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96582e+06    3.11664e+02   -2.00987e+02   -3.43572e+01    4.42628e-06


DD  step 13999  vol min/aver 0.586  load imb.: force  6.9%  pme mesh/force 0.632
           Step           Time
          14000       28.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.01553e+03    1.16767e+04    7.61390e+03    6.99086e+02   -1.39895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.38160e+03    6.25089e+04    4.09748e+05   -2.24101e+04   -2.92570e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.51512e+04    1.36501e+03   -2.43335e+06    4.74090e+05   -1.95926e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96573e+06    3.12484e+02   -2.00510e+02    1.14128e+02    4.16677e-06

           Step           Time
          14500       29.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.09824e+03    1.14521e+04    7.46683e+03    7.43871e+02   -1.38050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.41229e+03    6.23995e+04    4.09137e+05   -2.24057e+04   -2.92667e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50284e+04    1.39379e+03   -2.43532e+06    4.73601e+05   -1.96172e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96569e+06    3.12162e+02   -2.00430e+02   -3.57778e+01    4.21238e-06


DD  step 14999  vol min/aver 0.600  load imb.: force  4.6%  pme mesh/force 0.601
           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.12672e+03    1.15129e+04    7.61475e+03    6.69121e+02   -1.43187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.41641e+03    6.25449e+04    4.07159e+05   -2.23873e+04   -2.92202e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49603e+04    1.37129e+03   -2.43247e+06    4.73587e+05   -1.95888e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96561e+06    3.12153e+02   -2.00102e+02   -6.78470e+01    4.46135e-06

           Step           Time
          15500       31.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.98007e+03    1.14496e+04    7.67325e+03    7.12060e+02   -1.40198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.49034e+03    6.28505e+04    4.11093e+05   -2.24373e+04   -2.92982e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48328e+04    1.40673e+03   -2.43618e+06    4.72658e+05   -1.96352e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96553e+06    3.11540e+02   -2.00996e+02    1.13654e+02    4.46668e-06


DD  step 15999  vol min/aver 0.614  load imb.: force  3.6%  pme mesh/force 0.582
           Step           Time
          16000       32.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.01397e+03    1.12432e+04    7.53703e+03    7.04851e+02   -1.37294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.42334e+03    6.27318e+04    4.09141e+05   -2.23787e+04   -2.92849e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49971e+04    1.33829e+03   -2.43711e+06    4.73754e+05   -1.96335e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96543e+06    3.12263e+02   -1.99948e+02    2.63647e+00    4.03431e-06

           Step           Time
          16500       33.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.18193e+03    1.14479e+04    7.62965e+03    6.62139e+02   -1.38485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.43880e+03    6.27397e+04    4.10073e+05   -2.24203e+04   -2.92786e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48848e+04    1.31553e+03   -2.43529e+06    4.72944e+05   -1.96234e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96535e+06    3.11729e+02   -2.00692e+02    2.50426e+01    4.34033e-06


DD  step 16999  vol min/aver 0.619  load imb.: force  4.2%  pme mesh/force 0.573
           Step           Time
          17000       34.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.99765e+03    1.17780e+04    7.67304e+03    7.33076e+02   -1.44371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.39103e+03    6.25171e+04    4.10086e+05   -2.24422e+04   -2.92915e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48237e+04    1.42827e+03   -2.43661e+06    4.73980e+05   -1.96263e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96530e+06    3.12412e+02   -2.01083e+02    3.16952e+01    4.36413e-06

           Step           Time
          17500       35.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.87663e+03    1.14550e+04    7.58339e+03    7.09903e+02   -1.36070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.43020e+03    6.26070e+04    4.10581e+05   -2.23833e+04   -2.93101e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50671e+04    1.39304e+03   -2.43805e+06    4.75276e+05   -1.96277e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96523e+06    3.13266e+02   -2.00030e+02    3.39608e+01    4.22572e-06


DD  step 17999  vol min/aver 0.615  load imb.: force  4.7%  pme mesh/force 0.583
           Step           Time
          18000       36.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.21817e+03    1.15923e+04    7.55942e+03    6.52156e+02   -1.36716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.27789e+03    6.27609e+04    4.08944e+05   -2.24013e+04   -2.92702e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50590e+04    1.33903e+03   -2.43538e+06    4.72295e+05   -1.96309e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96512e+06    3.11301e+02   -2.00352e+02   -2.39636e+01    4.17048e-06

           Step           Time
          18500       37.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.93382e+03    1.12509e+04    7.45177e+03    7.50938e+02   -1.46678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.41252e+03    6.29841e+04    4.04952e+05   -2.23452e+04   -2.92075e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49590e+04    1.40374e+03   -2.43347e+06    4.73588e+05   -1.95988e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96510e+06    3.12153e+02   -1.99350e+02   -1.07432e+02    4.62062e-06


DD  step 18999  vol min/aver 0.621  load imb.: force  4.6%  pme mesh/force 0.588
           Step           Time
          19000       38.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.88370e+03    1.15241e+04    7.63202e+03    7.70587e+02   -1.42091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.32219e+03    6.26653e+04    4.11540e+05   -2.24217e+04   -2.93029e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49841e+04    1.40113e+03   -2.43641e+06    4.72846e+05   -1.96356e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96500e+06    3.11664e+02   -2.00717e+02    1.24655e+02    4.32280e-06

           Step           Time
          19500       39.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.01164e+03    1.11800e+04    7.54699e+03    6.60611e+02   -1.43703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.36020e+03    6.26989e+04    4.08932e+05   -2.23414e+04   -2.92400e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50890e+04    1.48468e+03   -2.43281e+06    4.73853e+05   -1.95896e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96496e+06    3.12328e+02   -1.99283e+02   -3.24229e+01    4.41874e-06


DD  step 19999  vol min/aver 0.635  load imb.: force  5.7%  pme mesh/force 0.671
           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.11959e+03    1.17439e+04    7.56611e+03    7.36216e+02   -1.43749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.32525e+03    6.26674e+04    4.07778e+05   -2.23557e+04   -2.92375e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50443e+04    1.37245e+03   -2.43319e+06    4.74826e+05   -1.95836e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96488e+06    3.12969e+02   -1.99538e+02   -3.64790e+01    4.25082e-06

           Step           Time
          20500       41.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.07437e+03    1.12142e+04    7.49514e+03    6.23461e+02   -1.38348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.35650e+03    6.29443e+04    4.10660e+05   -2.24355e+04   -2.92918e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50900e+04    1.38454e+03   -2.43615e+06    4.72234e+05   -1.96392e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96477e+06    3.11261e+02   -2.00963e+02    7.12251e+01    4.36458e-06


DD  step 20999  vol min/aver 0.643  load imb.: force  6.4%  pme mesh/force 0.666
           Step           Time
          21000       42.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.16071e+03    1.14918e+04    7.59571e+03    6.81160e+02   -1.39647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.36245e+03    6.28249e+04    4.05105e+05   -2.23915e+04   -2.92274e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50847e+04    1.37876e+03   -2.43484e+06    4.73424e+05   -1.96142e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96472e+06    3.12045e+02   -2.00176e+02   -1.29472e+02    4.38674e-06

           Step           Time
          21500       43.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.09008e+03    1.12651e+04    7.75605e+03    6.74554e+02   -1.41944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.37364e+03    6.22953e+04    4.08728e+05   -2.24208e+04   -2.92507e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50026e+04    1.36692e+03   -2.43435e+06    4.73051e+05   -1.96130e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96465e+06    3.11799e+02   -2.00700e+02   -2.81658e+01    4.23292e-06


DD  step 21999  vol min/aver 0.618  load imb.: force  4.0%  pme mesh/force 0.580
           Step           Time
          22000       44.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.85445e+03    1.13315e+04    7.64436e+03    6.89976e+02   -1.44637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.47452e+03    6.26867e+04    4.06328e+05   -2.24414e+04   -2.92464e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49014e+04    1.41161e+03   -2.43620e+06    4.72937e+05   -1.96326e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96459e+06    3.11724e+02   -2.01069e+02   -1.19705e+01    4.33344e-06

           Step           Time
          22500       45.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.14283e+03    1.11817e+04    7.53277e+03    7.18449e+02   -1.44210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.43424e+03    6.27828e+04    4.09990e+05   -2.24010e+04   -2.92698e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.51711e+04    1.38281e+03   -2.43449e+06    4.72416e+05   -1.96207e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96447e+06    3.11381e+02   -2.00346e+02    2.73454e+01    4.49618e-06


DD  step 22999  vol min/aver 0.587  load imb.: force  3.7%  pme mesh/force 0.576
           Step           Time
          23000       46.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.93206e+03    1.16162e+04    7.41965e+03    7.27429e+02   -1.37905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.41037e+03    6.23263e+04    4.08879e+05   -2.24378e+04   -2.92648e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.46842e+04    1.44170e+03   -2.43586e+06    4.76792e+05   -1.95907e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96441e+06    3.14265e+02   -2.01005e+02    1.80040e+01    4.32168e-06

           Step           Time
          23500       47.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.02098e+03    1.14658e+04    7.67095e+03    6.48928e+02   -1.40438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.47645e+03    6.27075e+04    4.08552e+05   -2.23782e+04   -2.92328e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50298e+04    1.41720e+03   -2.43208e+06    4.74386e+05   -1.95769e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96436e+06    3.12679e+02   -1.99940e+02    2.08858e+01    4.19778e-06


DD  step 23999  vol min/aver 0.601  load imb.: force  4.4%  pme mesh/force 0.571
           Step           Time
          24000       48.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.05103e+03    1.12118e+04    7.37144e+03    6.53490e+02   -1.39552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.45889e+03    6.30020e+04    4.11921e+05   -2.24407e+04   -2.93505e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48005e+04    1.40572e+03   -2.44101e+06    4.73266e+05   -1.96775e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96428e+06    3.11941e+02   -2.01057e+02    8.35261e+01    4.25851e-06

           Step           Time
          24500       49.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.05178e+03    1.09429e+04    7.42935e+03    6.33382e+02   -1.34375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.26393e+03    6.29455e+04    4.08700e+05   -2.24315e+04   -2.92899e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50075e+04    1.31071e+03   -2.43848e+06    4.73209e+05   -1.96527e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96424e+06    3.11904e+02   -2.00892e+02   -6.60333e+01    4.39431e-06


DD  step 24999  vol min/aver 0.624  load imb.: force  4.7%  pme mesh/force 0.600
           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.06242e+03    1.13233e+04    7.50263e+03    6.80645e+02   -1.41558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.34639e+03    6.27336e+04    4.07809e+05   -2.24316e+04   -2.92805e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48944e+04    1.34980e+03   -2.43820e+06    4.71843e+05   -1.96635e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96412e+06    3.11003e+02   -2.00894e+02   -5.70539e+01    4.16108e-06

           Step           Time
          25500       51.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.07630e+03    1.13975e+04    7.60764e+03    7.28396e+02   -1.33350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.35047e+03    6.26134e+04    4.09200e+05   -2.24167e+04   -2.92925e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50164e+04    1.44811e+03   -2.43756e+06    4.73231e+05   -1.96433e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96404e+06    3.11918e+02   -2.00626e+02    8.36761e+00    4.30028e-06


DD  step 25999  vol min/aver 0.629  load imb.: force  5.4%  pme mesh/force 0.606
           Step           Time
          26000       52.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.12230e+03    1.12738e+04    7.55456e+03    6.42895e+02   -1.39319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.39473e+03    6.27206e+04    4.09916e+05   -2.24370e+04   -2.93080e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49571e+04    1.34285e+03   -2.43870e+06    4.73859e+05   -1.96484e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96400e+06    3.12332e+02   -2.00990e+02    1.49445e-01    4.18801e-06

           Step           Time
          26500       53.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.85532e+03    1.15992e+04    7.56700e+03    7.21001e+02   -1.39563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.33668e+03    6.26573e+04    4.10146e+05   -2.23668e+04   -2.92666e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49535e+04    1.30673e+03   -2.43428e+06    4.72772e+05   -1.96151e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96388e+06    3.11615e+02   -1.99736e+02    2.00543e+00    4.25687e-06


DD  step 26999  vol min/aver 0.609  load imb.: force  5.3%  pme mesh/force 0.587
           Step           Time
          27000       54.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.01991e+03    1.12299e+04    7.68194e+03    6.51085e+02   -1.51536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.45770e+03    6.23753e+04    4.10058e+05   -2.23880e+04   -2.92660e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.51600e+04    1.38053e+03   -2.43449e+06    4.73159e+05   -1.96133e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96385e+06    3.11870e+02   -2.00114e+02    7.22526e+01    4.32698e-06

           Step           Time
          27500       55.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.84437e+03    1.13176e+04    7.53983e+03    6.85903e+02   -1.42431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.45506e+03    6.26393e+04    4.09259e+05   -2.24032e+04   -2.92630e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.53080e+04    1.36271e+03   -2.43472e+06    4.73485e+05   -1.96123e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96377e+06    3.12085e+02   -2.00386e+02    5.33824e+01    4.25754e-06


DD  step 27999  vol min/aver 0.649  load imb.: force  5.9%  pme mesh/force 0.626
           Step           Time
          28000       56.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.98252e+03    1.13140e+04    7.59818e+03    6.82232e+02   -1.50931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.35906e+03    6.27463e+04    4.09109e+05   -2.24211e+04   -2.92898e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49251e+04    1.49595e+03   -2.43770e+06    4.74746e+05   -1.96295e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96369e+06    3.12916e+02   -2.00706e+02    8.69456e+00    4.36989e-06

           Step           Time
          28500       57.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.87306e+03    1.16583e+04    7.51509e+03    6.63049e+02   -1.43151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.34679e+03    6.23738e+04    4.11652e+05   -2.23872e+04   -2.93047e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48742e+04    1.36742e+03   -2.43697e+06    4.71016e+05   -1.96595e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96360e+06    3.10458e+02   -2.00101e+02    3.93338e+01    4.26267e-06


DD  step 28999  vol min/aver 0.613  load imb.: force  4.2%  pme mesh/force 0.567
           Step           Time
          29000       58.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.83772e+03    1.12927e+04    7.54904e+03    7.12702e+02   -1.40508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.49963e+03    6.29418e+04    4.09843e+05   -2.23766e+04   -2.92530e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49777e+04    1.42003e+03   -2.43301e+06    4.72578e+05   -1.96043e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96350e+06    3.11488e+02   -1.99911e+02    7.00042e+01    4.48522e-06

           Step           Time
          29500       59.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.01917e+03    1.16148e+04    7.52108e+03    6.87979e+02   -1.36604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.38688e+03    6.28747e+04    4.09912e+05   -2.23748e+04   -2.92640e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50128e+04    1.40958e+03   -2.43370e+06    4.74316e+05   -1.95939e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96347e+06    3.12633e+02   -1.99879e+02    8.02971e+01    4.30563e-06


DD  step 29999  vol min/aver 0.623  load imb.: force  4.1%  pme mesh/force 0.593
           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.17441e+03    1.11791e+04    7.59665e+03    6.39884e+02   -1.43354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.36695e+03    6.25439e+04    4.10131e+05   -2.24280e+04   -2.92776e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.47439e+04    1.40654e+03   -2.43584e+06    4.74068e+05   -1.96178e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96340e+06    3.12470e+02   -2.00830e+02    4.03165e+01    4.23661e-06

           Step           Time
          30500       61.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.11674e+03    1.12823e+04    7.63803e+03    7.25339e+02   -1.47077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.35799e+03    6.27974e+04    4.09685e+05   -2.24010e+04   -2.92743e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50606e+04    1.36892e+03   -2.43527e+06    4.73433e+05   -1.96183e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96331e+06    3.12051e+02   -2.00347e+02   -5.57645e+01    4.19788e-06


DD  step 30999  vol min/aver 0.609  load imb.: force  8.9%  pme mesh/force 0.675
           Step           Time
          31000       62.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.02193e+03    1.12425e+04    7.54413e+03    6.55807e+02   -1.42570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.37799e+03    6.27380e+04    4.11608e+05   -2.24054e+04   -2.93031e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49640e+04    1.47524e+03   -2.43652e+06    4.73297e+05   -1.96322e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96321e+06    3.11962e+02   -2.00425e+02    6.26560e+01    4.31606e-06

           Step           Time
          31500       63.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.06586e+03    1.13664e+04    7.59357e+03    7.07775e+02   -1.48127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.34763e+03    6.23826e+04    4.08397e+05   -2.23972e+04   -2.92329e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50840e+04    1.39634e+03   -2.43283e+06    4.71814e+05   -1.96101e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96316e+06    3.10984e+02   -2.00279e+02   -4.38929e+01    4.19220e-06


DD  step 31999  vol min/aver 0.640  load imb.: force  3.8%  pme mesh/force 0.574
           Step           Time
          32000       64.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.02720e+03    1.15507e+04    7.65050e+03    6.62034e+02   -1.47681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.37174e+03    6.27341e+04    4.07531e+05   -2.23549e+04   -2.92217e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50809e+04    1.44242e+03   -2.43195e+06    4.74472e+05   -1.95748e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96308e+06    3.12736e+02   -1.99524e+02   -2.91638e+01    4.51851e-06

           Step           Time
          32500       65.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.90898e+03    1.12893e+04    7.66316e+03    6.91006e+02   -1.47975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.40683e+03    6.27936e+04    4.10309e+05   -2.24859e+04   -2.92890e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50231e+04    1.40977e+03   -2.43637e+06    4.71527e+05   -1.96485e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96298e+06    3.10795e+02   -2.01866e+02    7.23955e+01    4.15615e-06


DD  step 32999  vol min/aver 0.595  load imb.: force  4.1%  pme mesh/force 0.577
           Step           Time
          33000       66.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.89796e+03    1.14385e+04    7.59301e+03    7.09519e+02   -1.45139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.37233e+03    6.27154e+04    4.06636e+05   -2.23877e+04   -2.92506e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49796e+04    1.43154e+03   -2.43612e+06    4.70829e+05   -1.96529e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96291e+06    3.10335e+02   -2.00109e+02   -1.38544e+02    4.14775e-06

           Step           Time
          33500       67.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.87806e+03    1.13248e+04    7.60529e+03    6.72487e+02   -1.40136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.38220e+03    6.27500e+04    4.07177e+05   -2.24001e+04   -2.92606e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49871e+04    1.41035e+03   -2.43667e+06    4.74345e+05   -1.96233e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96285e+06    3.12652e+02   -2.00331e+02   -4.54921e+01    4.20338e-06


DD  step 33999  vol min/aver 0.642  load imb.: force  4.2%  pme mesh/force 0.580
           Step           Time
          34000       68.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.07903e+03    1.14529e+04    7.49213e+03    6.71734e+02   -1.43825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.36171e+03    6.24121e+04    4.10268e+05   -2.24581e+04   -2.93140e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.51240e+04    1.39904e+03   -2.43904e+06    4.75000e+05   -1.96404e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96277e+06    3.13084e+02   -2.01368e+02   -9.60910e+00    4.26378e-06

           Step           Time
          34500       69.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.04330e+03    1.12356e+04    7.55534e+03    6.32384e+02   -1.39893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.31219e+03    6.26304e+04    4.09380e+05   -2.23757e+04   -2.92676e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50627e+04    1.31410e+03   -2.43537e+06    4.73441e+05   -1.96193e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96270e+06    3.12056e+02   -1.99894e+02   -2.69716e+01    4.35687e-06


DD  step 34999  vol min/aver 0.609  load imb.: force  4.2%  pme mesh/force 0.589
           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.05511e+03    1.13706e+04    7.64205e+03    6.87667e+02   -1.42159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.36959e+03    6.26240e+04    4.08644e+05   -2.23846e+04   -2.92732e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.52043e+04    1.39356e+03   -2.43614e+06    4.73476e+05   -1.96266e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96263e+06    3.12079e+02   -2.00054e+02   -4.36891e+01    4.24669e-06

           Step           Time
          35500       71.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.82647e+03    1.12281e+04    7.47702e+03    6.43129e+02   -1.40619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.40868e+03    6.29471e+04    4.10451e+05   -2.23912e+04   -2.92883e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50040e+04    1.49917e+03   -2.43615e+06    4.72707e+05   -1.96344e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96258e+06    3.11573e+02   -2.00171e+02    3.39102e+01    4.65110e-06


DD  step 35999  vol min/aver 0.613  load imb.: force  3.9%  pme mesh/force 0.582
           Step           Time
          36000       72.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.92281e+03    1.17286e+04    7.68612e+03    6.53240e+02   -1.47226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.40005e+03    6.27116e+04    4.09131e+05   -2.24277e+04   -2.92620e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50054e+04    1.48031e+03   -2.43438e+06    4.74317e+05   -1.96006e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96245e+06    3.12634e+02   -2.00824e+02    9.83548e+00    4.25073e-06

           Step           Time
          36500       73.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.99082e+03    1.16238e+04    7.43887e+03    7.05902e+02   -1.42120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.23467e+03    6.26998e+04    4.08099e+05   -2.24458e+04   -2.92911e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.47681e+04    1.44861e+03   -2.43897e+06    4.73218e+05   -1.96575e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96238e+06    3.11909e+02   -2.01148e+02   -6.92921e+01    4.27879e-06


DD  step 36999  vol min/aver 0.639  load imb.: force  4.2%  pme mesh/force 0.575
           Step           Time
          37000       74.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.88269e+03    1.14657e+04    7.53736e+03    6.46560e+02   -1.38282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.36828e+03    6.28668e+04    4.10742e+05   -2.24021e+04   -2.92880e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48837e+04    1.38748e+03   -2.43580e+06    4.72913e+05   -1.96289e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96232e+06    3.11708e+02   -2.00367e+02    2.12205e+01    4.37903e-06

           Step           Time
          37500       75.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.92691e+03    1.13269e+04    7.55670e+03    6.93731e+02   -1.48623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.46920e+03    6.26234e+04    4.09936e+05   -2.24185e+04   -2.92998e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49466e+04    1.47574e+03   -2.43792e+06    4.73873e+05   -1.96405e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96225e+06    3.12341e+02   -2.00659e+02    3.00658e+01    4.26225e-06


DD  step 37999  vol min/aver 0.635  load imb.: force  4.3%  pme mesh/force 0.590
           Step           Time
          38000       76.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.06069e+03    1.16712e+04    7.52951e+03    6.71281e+02   -1.32981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.32130e+03    6.27364e+04    4.07645e+05   -2.23912e+04   -2.92579e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49809e+04    1.45870e+03   -2.43544e+06    4.76014e+05   -1.95942e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96217e+06    3.13752e+02   -2.00172e+02   -9.87540e+01    4.40926e-06

           Step           Time
          38500       77.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.94050e+03    1.12380e+04    7.47081e+03    6.94546e+02   -1.39749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.38404e+03    6.21613e+04    4.09426e+05   -2.24171e+04   -2.92834e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50245e+04    1.36967e+03   -2.43745e+06    4.72523e+05   -1.96492e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96212e+06    3.11451e+02   -2.00635e+02   -3.73248e+01    4.18528e-06


DD  step 38999  vol min/aver 0.644  load imb.: force  4.4%  pme mesh/force 0.586
           Step           Time
          39000       78.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.87580e+03    1.16848e+04    7.50706e+03    7.02985e+02   -1.42957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.47043e+03    6.23536e+04    4.14718e+05   -2.24517e+04   -2.93662e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50695e+04    1.43653e+03   -2.43968e+06    4.76495e+05   -1.96318e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96203e+06    3.14069e+02   -2.01254e+02    1.66878e+02    4.28741e-06

           Step           Time
          39500       79.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.83994e+03    1.13326e+04    7.50030e+03    7.43773e+02   -1.40025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.35210e+03    6.23060e+04    4.07488e+05   -2.23808e+04   -2.92747e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.52685e+04    1.41255e+03   -2.43800e+06    4.71067e+05   -1.96694e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96193e+06    3.10491e+02   -1.99986e+02   -7.45196e+01    4.47060e-06


DD  step 39999  vol min/aver 0.618  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.03393e+03    1.12829e+04    7.58139e+03    6.40387e+02   -1.40657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.37284e+03    6.27248e+04    4.08512e+05   -2.23980e+04   -2.92727e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49573e+04    1.51451e+03   -2.43645e+06    4.72517e+05   -1.96394e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96188e+06    3.11448e+02   -2.00293e+02   -3.34749e+01    4.37829e-06

           Step           Time
          40500       81.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.00708e+03    1.14290e+04    7.51354e+03    6.57342e+02   -1.42756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.25534e+03    6.25885e+04    4.12584e+05   -2.24592e+04   -2.93399e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49646e+04    1.44748e+03   -2.43943e+06    4.71156e+05   -1.96827e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96180e+06    3.10550e+02   -2.01387e+02    1.05574e+02    4.28218e-06


DD  step 40999  vol min/aver 0.654  load imb.: force  4.9%  pme mesh/force 0.621
           Step           Time
          41000       82.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.00103e+03    1.11231e+04    7.57042e+03    6.52800e+02   -1.41761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.30296e+03    6.26467e+04    4.09811e+05   -2.24226e+04   -2.92941e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.47569e+04    1.43494e+03   -2.43795e+06    4.70823e+05   -1.96712e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96172e+06    3.10331e+02   -2.00733e+02   -3.53647e+01    4.19074e-06

           Step           Time
          41500       83.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.93795e+03    1.15685e+04    7.49696e+03    7.34607e+02   -1.40016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.40794e+03    6.28500e+04    4.08409e+05   -2.24069e+04   -2.92455e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49745e+04    1.46754e+03   -2.43351e+06    4.74055e+05   -1.95946e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96162e+06    3.12461e+02   -2.00453e+02    4.46610e+01    4.20400e-06


DD  step 41999  vol min/aver 0.628  load imb.: force  5.2%  pme mesh/force 0.601
           Step           Time
          42000       84.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.97786e+03    1.12347e+04    7.56869e+03    6.41282e+02   -1.40833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.32899e+03    6.27169e+04    4.08291e+05   -2.23856e+04   -2.92750e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48701e+04    1.43957e+03   -2.43723e+06    4.72133e+05   -1.96509e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96161e+06    3.11194e+02   -2.00072e+02   -9.13487e+01    4.23423e-06

           Step           Time
          42500       85.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.94214e+03    1.14794e+04    7.49162e+03    7.14338e+02   -1.38343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.37314e+03    6.28083e+04    4.10706e+05   -2.24040e+04   -2.92977e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49224e+04    1.44263e+03   -2.43668e+06    4.73713e+05   -1.96296e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96149e+06    3.12235e+02   -2.00401e+02   -1.48280e+01    4.23837e-06


DD  step 42999  vol min/aver 0.624  load imb.: force  4.1%  pme mesh/force 0.583
           Step           Time
          43000       86.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.91112e+03    1.16886e+04    7.54398e+03    7.18879e+02   -1.39437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.40255e+03    6.25630e+04    4.11223e+05   -2.24267e+04   -2.93094e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48724e+04    1.44012e+03   -2.43740e+06    4.73719e+05   -1.96368e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96140e+06    3.12240e+02   -2.00806e+02    1.57260e+02    4.30159e-06

           Step           Time
          43500       87.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.97484e+03    1.13139e+04    7.57461e+03    7.46226e+02   -1.41056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.35177e+03    6.25200e+04    4.08743e+05   -2.24034e+04   -2.92823e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48958e+04    1.35498e+03   -2.43756e+06    4.72225e+05   -1.96534e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96134e+06    3.11255e+02   -2.00389e+02   -6.17453e+01    4.29305e-06


DD  step 43999  vol min/aver 0.591  load imb.: force  4.2%  pme mesh/force 0.584
           Step           Time
          44000       88.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.02442e+03    1.12496e+04    7.48422e+03    5.89701e+02   -1.37388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.37135e+03    6.25276e+04    4.10537e+05   -2.24392e+04   -2.93059e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50222e+04    1.47066e+03   -2.43813e+06    4.73302e+05   -1.96483e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96129e+06    3.11965e+02   -2.01030e+02   -5.00089e+00    4.30634e-06

           Step           Time
          44500       89.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.90924e+03    1.12822e+04    7.64892e+03    7.21901e+02   -1.44543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.41064e+03    6.26342e+04    4.07665e+05   -2.24439e+04   -2.92769e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49884e+04    1.46052e+03   -2.43786e+06    4.73090e+05   -1.96477e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96123e+06    3.11825e+02   -2.01114e+02   -5.23844e+01    4.09588e-06


DD  step 44999  vol min/aver 0.599  load imb.: force  4.7%  pme mesh/force 0.591
           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.14424e+03    1.11726e+04    7.68412e+03    7.20106e+02   -1.43686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.35660e+03    6.24724e+04    4.08192e+05   -2.23924e+04   -2.92548e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.52526e+04    1.52910e+03   -2.43478e+06    4.75163e+05   -1.95962e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96113e+06    3.13191e+02   -2.00194e+02   -7.67637e+01    4.27129e-06

           Step           Time
          45500       91.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.10697e+03    1.17310e+04    7.50312e+03    7.17343e+02   -1.41756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.27114e+03    6.24680e+04    4.10692e+05   -2.24528e+04   -2.93066e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49996e+04    1.38953e+03   -2.43766e+06    4.74818e+05   -1.96284e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96103e+06    3.12964e+02   -2.01274e+02    4.96027e+01    4.18132e-06


DD  step 45999  vol min/aver 0.646  load imb.: force  4.2%  pme mesh/force 0.586
           Step           Time
          46000       92.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.06611e+03    1.12412e+04    7.62185e+03    6.94169e+02   -1.38781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.43079e+03    6.30902e+04    4.09744e+05   -2.23855e+04   -2.92752e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.51309e+04    1.31801e+03   -2.43496e+06    4.73764e+05   -1.96120e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96093e+06    3.12269e+02   -2.00070e+02    5.83600e+01    4.39226e-06

           Step           Time
          46500       93.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.88338e+03    1.11868e+04    7.49639e+03    6.88992e+02   -1.37360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.39594e+03    6.29658e+04    4.11725e+05   -2.23804e+04   -2.92809e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49982e+04    1.44150e+03   -2.43406e+06    4.73198e+05   -1.96087e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96090e+06    3.11896e+02   -1.99978e+02    8.02335e+01    4.18421e-06


DD  step 46999  vol min/aver 0.606  load imb.: force  4.1%  pme mesh/force 0.592
           Step           Time
          47000       94.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.17751e+03    1.12267e+04    7.55346e+03    7.33834e+02   -1.38002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.34440e+03    6.27291e+04    4.07462e+05   -2.23759e+04   -2.92479e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49301e+04    1.52857e+03   -2.43486e+06    4.73461e+05   -1.96140e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96083e+06    3.12070e+02   -1.99899e+02   -4.02544e+01    4.29546e-06

           Step           Time
          47500       95.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.93531e+03    1.12001e+04    7.60461e+03    6.89255e+02   -1.35360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.34241e+03    6.26151e+04    4.11445e+05   -2.23635e+04   -2.93103e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48874e+04    1.43218e+03   -2.43760e+06    4.72921e+05   -1.96468e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96077e+06    3.11714e+02   -1.99678e+02    1.82879e+01    4.36264e-06


DD  step 47999  vol min/aver 0.636  load imb.: force  3.8%  pme mesh/force 0.580
           Step           Time
          48000       96.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.94729e+03    1.12738e+04    7.56748e+03    7.25714e+02   -1.40213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.38888e+03    6.28282e+04    4.10779e+05   -2.24045e+04   -2.92908e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49700e+04    1.34413e+03   -2.43606e+06    4.73474e+05   -1.96259e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96066e+06    3.12078e+02   -2.00409e+02    1.03363e+01    4.24629e-06

           Step           Time
          48500       97.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.01682e+03    1.08787e+04    7.49220e+03    7.46105e+02   -1.37002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.46329e+03    6.25196e+04    4.10500e+05   -2.24085e+04   -2.93046e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48624e+04    1.47653e+03   -2.43828e+06    4.72359e+05   -1.96592e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96060e+06    3.11343e+02   -2.00481e+02    6.88758e+01    4.40403e-06


DD  step 48999  vol min/aver 0.646  load imb.: force  8.3%  pme mesh/force 0.701
           Step           Time
          49000       98.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.18847e+03    1.16907e+04    7.45356e+03    6.78187e+02   -1.48292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.23928e+03    6.22736e+04    4.10288e+05   -2.23868e+04   -2.93017e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.50923e+04    1.41430e+03   -2.43772e+06    4.69634e+05   -1.96809e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96050e+06    3.09547e+02   -2.00094e+02   -1.06262e+02    4.23769e-06

           Step           Time
          49500       99.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.90204e+03    1.17101e+04    7.60782e+03    6.63184e+02   -1.36498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.39370e+03    6.29207e+04    4.09657e+05   -2.24408e+04   -2.92404e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48448e+04    1.44525e+03   -2.43170e+06    4.74544e+05   -1.95716e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96043e+06    3.12784e+02   -2.01058e+02    7.75138e+01    4.47106e-06


DD  step 49999  vol min/aver 0.620  load imb.: force  3.8%  pme mesh/force 0.578
           Step           Time
          50000      100.00000

Writing checkpoint, step 50000 at Thu Jan 19 05:13:57 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.04637e+03    1.12697e+04    7.52013e+03    6.11340e+02   -1.41172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.42488e+03    6.30254e+04    4.07240e+05   -2.24242e+04   -2.92568e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.48967e+04    1.43753e+03   -2.43605e+06    4.72954e+05   -1.96309e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96039e+06    3.11735e+02   -2.00761e+02   -3.91546e+01    4.24714e-06

	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 50001 steps using 501 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.00397e+03    1.14018e+04    7.54031e+03    6.91707e+02   -1.41175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.38337e+03    6.26914e+04    4.09288e+05   -2.24087e+04   -2.92762e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.49897e+04    1.39777e+03   -2.43605e+06    4.73361e+05   -1.96269e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.96411e+06    3.12003e+02   -2.00485e+02    3.65474e+00    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.38000e+01    1.38000e+01    9.75804e+00

   Total Virial (kJ/mol)
    1.57572e+05   -4.83920e+02   -2.98306e+01
   -4.81715e+02    1.57693e+05   -7.57723e+02
   -3.78978e+01   -7.64784e+02    1.57488e+05

   Pressure (bar)
    3.35099e+00    8.62794e+00    8.54231e-01
    8.58880e+00    2.51605e+00    1.45454e+01
    9.98293e-01    1.46714e+01    5.09719e+00

      T-Protein  T-non-Protein
    3.11909e+02    3.12007e+02


       P P   -   P M E   L O A D   B A L A N C I N G

 PP/PME load balancing changed the cut-off and PME settings:
           particle-particle                    PME
            rcoulomb  rlist            grid      spacing   1/beta
   initial  1.000 nm  1.002 nm      96  96  96   0.143 nm  0.320 nm
   final    1.024 nm  1.026 nm      84  84  84   0.164 nm  0.328 nm
 cost-ratio           1.07             0.67
 (note that these numbers concern only part of the total PP and PME load)


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check           97103.652980      873932.877     0.4
 NxN QSTab Elec. + LJ [F]           2616944.545312   107294726.358    50.8
 NxN QSTab Elec. + LJ [V&F]           26484.803904     1562603.430     0.7
 NxN LJ [F]                              42.236432        1393.802     0.0
 NxN LJ [V&F]                             0.385440          16.574     0.0
 NxN QSTab Elec. [F]                2478865.351968    84281421.967    39.9
 NxN QSTab Elec. [V&F]                25087.994064     1028607.757     0.5
 1,4 nonbonded interactions             662.663253       59639.693     0.0
 Calc Weights                         27181.893627      978548.171     0.5
 Spread Q Bspline                    579880.397376     1159760.795     0.5
 Gather F Bspline                    579880.397376     3479282.384     1.6
 3D-FFT                             1138338.851232     9106710.810     4.3
 Solve PME                             2824.565888      180772.217     0.1
 Reset In Box                           226.148832         678.446     0.0
 CG-CoM                                 226.692459         680.077     0.0
 Bonds                                  129.552591        7643.603     0.0
 Propers                                568.311366      130143.303     0.1
 Impropers                               42.350847        8808.976     0.0
 Pos. Restr.                            126.352527        6317.626     0.0
 Virial                                 949.434849       17089.827     0.0
 Stop-CM                                 90.785709         907.857     0.0
 Calc-Ekin                             1812.452418       48936.215     0.0
 Lincs                                  123.502470        7410.148     0.0
 Lincs-Mat                              632.412648        2529.651     0.0
 Constraint-V                          9057.581148       72460.649     0.0
 Constraint-Vir                         893.568678       21445.648     0.0
 Settle                                2936.858736      948605.372     0.4
 CMAP                                    15.750315       26775.535     0.0
 Urey-Bradley                           457.959159       83806.526     0.0
-----------------------------------------------------------------------------
 Total                                               211391656.295   100.0
-----------------------------------------------------------------------------


    D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 467954.2


Dynamic load balancing report:
 DLB was turned on during the run due to measured imbalance.
 Average load imbalance: 5.5%.
 The balanceable part of the MD step is 79%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 4.3%.
 Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 %
 Average PME mesh/force load: 0.617
 Part of the total run time spent waiting due to PP/PME imbalance: 8.2 %

NOTE: 8.2 % performance was lost because the PME ranks
      had less work to do than the PP ranks.
      You might want to decrease the number of PME ranks
      or decrease the cut-off and the grid spacing.


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 192 MPI ranks doing PP, and
on 64 MPI ranks doing PME

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Domain decomp.       192    1       1250       6.621       2854.929   3.3
 DD comm. load        192    1       1041       0.017          7.288   0.0
 DD comm. bounds      192    1        988       0.105         45.273   0.1
 Send X to PME        192    1      50001       0.201         86.566   0.1
 Neighbor search      192    1       1251       5.706       2460.463   2.8
 Comm. coord.         192    1      48750       6.206       2676.007   3.1
 Force                192    1      50001     108.254      46677.245  53.9
 Wait + Comm. F       192    1      50001      12.837       5535.153   6.4
 PME mesh *            64    1      50001      74.195      10663.807  12.3
 PME wait for PP *                             76.461      10989.519  12.7
 Wait + Recv. PME F   192    1      50001       0.712        307.097   0.4
 NB X/F buffer ops.   192    1     147501       1.633        704.044   0.8
 Write traj.          192    1        101       0.422        181.751   0.2
 Update               192    1      50001       0.359        154.896   0.2
 Constraints          192    1      50001       0.995        429.116   0.5
 Comm. energies       192    1       5001       6.122       2639.906   3.0
 Rest                                           0.472        203.330   0.2
-----------------------------------------------------------------------------
 Total                                        150.663      86617.418 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
    twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
 Breakdown of PME mesh computation
-----------------------------------------------------------------------------
 PME redist. X/F       64    1     100002      17.766       2553.421   2.9
 PME spread            64    1      50001      15.983       2297.204   2.7
 PME gather            64    1      50001      17.009       2444.643   2.8
 PME 3D-FFT            64    1     100002      14.451       2077.041   2.4
 PME 3D-FFT Comm.      64    1     200004       6.569        944.093   1.1
 PME solve Elec        64    1      50001       2.359        339.005   0.4
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time:    38569.511      150.663    25599.9
                 (ns/day)    (hour/ns)
Performance:       57.348        0.418
Finished mdrun on rank 0 Thu Jan 19 05:13:57 2023

